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APOLLO-ZINC01575892

MMsINC code: MMs00049495

Type: Neutral
Formula: C4H11NOS
SMILES:   S(CCN)CCO
InChI:   InChI=1/C4H11NOS/c5-1-3-7-4-2-6/h6H,1-5H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=15.8576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 121.204 g/mol  logS: -0.07124  SlogP: -0.3294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464746  Sterimol/B1: 2.40833  Sterimol/B2: 2.54947  Sterimol/B3: 2.57499
  Sterimol/B4: 3.18432  Sterimol/L: 12.0357 
 
 Surface and Volume Properties
  Accessible surface: 324.398  Positive charged surface: 256.059  Negative charged surface: 68.3391  Volume: 122.75
  Hydrophobic surface: 169.512  Hydrophilic surface: 154.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs00049496
APOLLO-ZINC01575892